Crystallography Open Database

Information card for entry 1514181

Preview

Coordinates	1514181.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Au36
Formula	C120 H216 Au36 S24
Calculated formula	C120 Au36 S24
SMILES	[Au]123456789%10%11[Au]%12%13%14%15%16%17%18%19%20%21[Au]%22%23%24%25%26%27%28%29%301[Au]1%31%32%33%34%35[Au]%36%37%38%39%40%41%422%12%22[Au]2%12%22%4361[Au]16%447%27%32[Au]7%27%32%455%25[Au]5%25%46%47%48%15%24[Au]%15%24%49%50%13%23[Au]%13%23%51%52%18[Au]%18%19%25([Au]%19%254%1675[Au]457%163%14[Au]3%14%53%17%36([Au]%17%36%20%37%15%13[Au]%28%34%40%24([Au]%13%42%17([Au]%15%41%14([Au]%148%38243[Au]295([Au]3%11%226([Au]%10%27%19([S]%45C4CCCC4)[S]2C2CCCC2)[Au]2([S]3C3CCCC3)[S](C2CCCC2)[Au]([S]%35C6CCCC6)[S]2)[S]%14C2CCCC2)([Au]%33%39%12([S]%43C2CCCC2)[S]%13C2CCCC2)[Au]([S]%15C2CCCC2)[S]([Au][S]%16C2CCCC2)C2CCCC2)[S]%36C2CCCC2)([Au]2%29%49([Au]3%30%32%47([Au]%26%311([S]2C1CCCC1)[S]%44C1CCCC1)[Au]([S]([Au]%46[S]%25C1CCCC1)C1CCCC1)[S]3C1CCCC1)[S]%50C1CCCC1)[S]([Au]1[Au]%51([S]%52C2CCCC2)[S]1C1CCCC1)C1CCCC1)[Au]%21%237([S]%53C1CCCC1)[S]%18C1CCCC1)[S]%48C1CCCC1
Title of publication	Cyclopentanethiolato-Protected Au36(SC5H9)24 Nanocluster: Crystal Structure and Implications for the Steric and Electronic Effects of Ligand.
Authors of publication	Das, Anindita; Liu, Chong; Zeng, Chenjie; Li, Gao; Li, Tao; Rosi, Nathaniel L.; Jin, Rongchao
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	37
Pages of publication	8264 - 8269
a	18.5437 ± 0.0007 Å
b	29.3874 ± 0.0014 Å
c	32.6577 ± 0.0015 Å
α	90°
β	96.612 ± 0.003°
γ	90°
Cell volume	17678.5 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1505
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514181.cif
124837	2014-10-06	cif/ Updating files of 1514181 Original log message: Adding full bibliography for 1514181.cif.	1514181.cif
108652	2014-04-02	cif/ Adding structures of 1514181 via cif-deposit CGI script.	1514181.cif